Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions-Reference-Cited by-同舟云学术

Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions

Published:2017-10-05 Issue:11 Volume:13 Page:5273-5281
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Assaraf Roland¹,Moroni S.²,Filippi Claudia³^ORCID

Affiliation:

1. Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique (UMR7616), 4 place Jussieu F-75252 Paris, France

2. CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste, Italy

3. MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00648

Reference20 articles.

1. Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions

2. Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

3. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

4. Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

5. Zero-Variance Principle for Monte Carlo Algorithms

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